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MMsINC code: MMs02749208

Type: Neutral
Formula: C₂₂H₂₁ClN₂O₄S

SMILES:

Clc1ccccc1CNC(=O)COc1ccc(S(=O)(=O)NCc2ccccc2)cc1

InChI:

InChI=1/C22H21ClN2O4S/c23-21-9-5-4-8-18(21)15-24-22(26)16-29-19-10-12-20(13-11-19)30(27,28)25-14-17-6-2-1-3-7-17/h1-13,25H,14-16H2,(H,24,26)

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=55.9577 kcal/mol

Physical Properties
Molecular Weight: 444.939 g/mol	logS: -5.7159	SlogP: 4.0465	Reactive groups: 0

Topological Properties
Globularity: 0.0494378	Sterimol/B1: 2.26855	Sterimol/B2: 3.36635	Sterimol/B3: 4.8564
Sterimol/B4: 8.11983	Sterimol/L: 21.0781

Surface and Volume Properties
Accessible surface: 747.413	Positive charged surface: 375.883	Negative charged surface: 371.53	Volume: 397.5
Hydrophobic surface: 603.903	Hydrophilic surface: 143.51

Pharmacophoric Properties
Hydrogen bond donors: 2	Hydrogen bond acceptors: 4	Acid groups: 0	Basic groups: 0
Chiral centers: 0

Drug- and Lead-like Properties
Lipinski's drug-like rule: 1	Violations of Lipinski's rule: 0	Oprea's lead like rule: 1

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Ions/Tautomers related molecules: no related molecules available.